PC-Compound ::= { id { id cid 2331218 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28 }, aid2 { 12, 16, 20, 27, 7, 8, 12, 10, 11, 16, 9, 12, 37, 10, 29, 30, 11, 31, 32, 13, 14, 15, 33, 34, 35, 36, 17, 18, 38, 39, 40, 41, 42, 43, 20, 19, 44, 21, 45, 22, 23, 24, 22, 46, 47, 26, 28, 25, 48, 27, 49, 50, 51, 52, 53, 54, 55 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -11185, 10, -4 }, { 49335, 10, -4 }, { 54566, 10, -4 }, { 5473, 10, -4 }, { 33055, 10, -4 }, { -1458, 10, -3 }, { 14187, 10, -4 }, { 10645, 10, -4 }, { -27693, 10, -4 }, { 28849, 10, -4 }, { 22387, 10, -4 }, { -7088, 10, -4 }, { -37695, 10, -4 }, { -32527, 10, -4 }, { -26144, 10, -4 }, { 46357, 10, -4 }, { -36057, 10, -4 }, { -47854, 10, -4 }, { -45141, 10, -4 }, { 56684, 10, -4 }, { -56938, 10, -4 }, { -55581, 10, -4 }, { -43725, 10, -4 }, { 68648, 10, -4 }, { 74382, 10, -4 }, { -56136, 10, -4 }, { 65432, 10, -4 }, { -31654, 10, -4 }, { 12456, 10, -4 }, { 11378, 10, -4 }, { 13654, 10, -4 }, { 2665, 10, -4 }, { 30522, 10, -4 }, { 34758, 10, -4 }, { 19125, 10, -4 }, { 26324, 10, -4 }, { -1048, 10, -3 }, { -42413, 10, -4 }, { -33297, 10, -4 }, { -256, 10, -2 }, { -34755, 10, -4 }, { -24764, 10, -4 }, { -17452, 10, -4 }, { -28199, 10, -4 }, { -49452, 10, -4 }, { -65089, 10, -4 }, { -6279, 10, -3 }, { 72811, 10, -4 }, { 83853, 10, -4 }, { -54084, 10, -4 }, { -6398, 10, -3 }, { -59975, 10, -4 }, { 65317, 10, -4 }, { -22294, 10, -4 }, { -30905, 10, -4 } }, y { { 10412, 10, -4 }, { -12689, 10, -4 }, { 7067, 10, -4 }, { 3975, 10, -4 }, { -3722, 10, -4 }, { 13709, 10, -4 }, { -83, 10, -3 }, { 2655, 10, -4 }, { 19625, 10, -4 }, { 2031, 10, -4 }, { -7025, 10, -4 }, { 9424, 10, -4 }, { 9973, 10, -4 }, { 23616, 10, -4 }, { 32279, 10, -4 }, { -7061, 10, -4 }, { -3512, 10, -4 }, { 15229, 10, -4 }, { -12284, 10, -4 }, { -3731, 10, -4 }, { 6456, 10, -4 }, { -7299, 10, -4 }, { -26631, 10, -4 }, { -9712, 10, -4 }, { -2055, 10, -4 }, { -35367, 10, -4 }, { 8034, 10, -4 }, { -32569, 10, -4 }, { -11622, 10, -4 }, { 376, 10, -3 }, { 12686, 10, -4 }, { -845, 10, -4 }, { 12849, 10, -4 }, { -2236, 10, -4 }, { -17227, 10, -4 }, { -7161, 10, -4 }, { 1361, 10, -3 }, { 2834, 10, -3 }, { 14877, 10, -4 }, { 30674, 10, -4 }, { 39003, 10, -4 }, { 3024, 10, -3 }, { 38139, 10, -4 }, { -724, 10, -3 }, { 25832, 10, -4 }, { 10338, 10, -4 }, { -13818, 10, -4 }, { -18479, 10, -4 }, { -3686, 10, -4 }, { -45491, 10, -4 }, { -31191, 10, -4 }, { -36306, 10, -4 }, { 16255, 10, -4 }, { -27089, 10, -4 }, { -43317, 10, -4 } }, z { { -13711, 10, -4 }, { 20096, 10, -4 }, { -812, 10, -3 }, { 1132, 10, -4 }, { 6309, 10, -4 }, { 8813, 10, -4 }, { -9607, 10, -4 }, { 14822, 10, -4 }, { 7384, 10, -4 }, { -655, 10, -3 }, { 15772, 10, -4 }, { -2106, 10, -4 }, { 884, 10, -4 }, { 21449, 10, -4 }, { -1252, 10, -4 }, { 954, 10, -3 }, { 2935, 10, -4 }, { -6726, 10, -4 }, { -299, 10, -3 }, { -242, 10, -4 }, { -1265, 10, -3 }, { -10783, 10, -4 }, { -1055, 10, -4 }, { -3099, 10, -4 }, { -13529, 10, -4 }, { -1392, 10, -4 }, { -16224, 10, -4 }, { 902, 10, -4 }, { -10519, 10, -4 }, { -19142, 10, -4 }, { 18065, 10, -4 }, { 21444, 10, -4 }, { -6014, 10, -4 }, { -14702, 10, -4 }, { 13404, 10, -4 }, { 2599, 10, -3 }, { 18074, 10, -4 }, { 21104, 10, -4 }, { 28034, 10, -4 }, { 26185, 10, -4 }, { -288, 10, -4 }, { -11924, 10, -4 }, { 2019, 10, -4 }, { 9425, 10, -4 }, { -8246, 10, -4 }, { -18691, 10, -4 }, { -15633, 10, -4 }, { 1656, 10, -4 }, { -18466, 10, -4 }, { 2267, 10, -4 }, { 5015, 10, -4 }, { -11602, 10, -4 }, { -2323, 10, -3 }, { 959, 10, -4 }, { 2263, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0023925200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 812921, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10087517 78 9295283932759884930", "10366900 7 17846205636493306523", "10595046 47 18333452041289268484", "11056379 131 18341333297192063521", "11315181 36 18411422812645023413", "11315621 246 18411139134254735510", "11621639 179 16662024982445390765", "12236239 1 17894628128084728120", "13631057 29 18412545439923897595", "13690498 29 18188485891464720031", "13782708 43 17203890764789210982", "14251757 5 18263645220088515475", "14461889 52 18201145647077688762", "14528608 73 18040437685792489968", "14784336 7 18191036792374410724", "14856354 85 18343025484019987477", "14931854 50 18042109007891953007", "14955137 171 17418091031622552632", "15183329 4 18186234035099145350", "15250474 111 18261382296367491290", "15352257 5 18060425677514549110", "15361156 5 17775001302191845121", "15510800 12 17988360481537540215", "15799311 1 18339372851159755706", "16992828 155 17460876172738735437", "17844677 252 16702299040628973088", "18927931 339 17918270961604268709", "20511986 3 17749655325397776105", "21033648 29 15984524612373452816", "21223535 225 14924206206715971191", "21315759 40 18336264540778361770", "21424621 283 13840812272789050821", "21682296 61 16415764106864267796", "21792961 116 17132125620176329262", "220451 1 18261111842176004872", "2303208 19 16917350325266685996", "23559900 14 18341321301607011793", "24771293 8 17894633704044977908", "335352 9 18409722977349933175", "4015057 19 16298678286106548821", "4073 2 18059304158173271366", "4169191 19 15647918018998311404", "4325135 7 18113617863848220638", "445580 160 18272936041592378423", "497634 4 18334856099735688557", "49967989 163 18189630478337067126", "504579 68 18335135367426081236", "513202 73 15267073518611307626", "531348 171 17677320590084267093", "54039377 194 18188218710128919635", "57307002 85 17632026307299213150", "58083652 198 13829840284688835026", "58902169 19 17894915118532768022", "6327066 14 9150635469519654843", "70634741 139 18263084468920271071", "999808 66 16988850475288334758" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54368, 10, -2 }, { 1895, 10, -2 }, { 301, 10, -2 }, { 157, 10, -2 }, { 2698, 10, -2 }, { 126, 10, -2 }, { -42, 10, -2 }, { 654, 10, -2 }, { 641, 10, -2 }, { -729, 10, -2 }, { -48, 10, -2 }, { 109, 10, -2 }, { -41, 10, -2 }, { -131, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1157497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3032, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 12, 53, 40, 59, 60, 39, 26, 61, 64, 23, 19, 42, 16, 63, 8, 50, 4, 21, 55, 6, 54, 15, 44, 56, 28, 47, 57, 30, 29, 11, 22, 35, 48, 43, 62, 67, 7, 10, 36, 38, 33, 9, 49, 24, 37, 65, 66, 18, 27, 1, 13, 51, 31, 25, 45, 46, 68, 14, 34, 20, 32, 58, 3, 5, 41, 17, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.57", "10 0.3", "11 0.3", "12 0.69", "13 -0.14", "16 0.71", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.17", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.01", "28 -0.3", "3 -0.28", "37 0.37", "4 -0.66", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "53 0.15", "54 0.15", "55 0.15", "6 -0.73", "7 0.3", "8 0.3", "9 0.44" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 9 14 15 hydrophobe", "5 3 20 24 25 27 rings", "6 13 17 18 19 21 22 rings", "6 4 5 7 8 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }